3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole

C41H57N — CID 88530224

IUPAC3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole
SMILESCCCC/C(C1=CC=C(C(C)CC/C(C2=CC=C(C3=CC=NC3)CC2)=C2/CCCC(C)C2)CC1)=C(\C)C1C=CCCC1
InChIInChI=1S/C41H57N/c1-5-6-15-40(32(4)34-12-8-7-9-13-34)36-21-17-33(18-22-36)31(3)16-25-41(38-14-10-11-30(2)28-38)37-23-19-35(20-24-37)39-26-27-42-29-39/h8,12,17,19,21,23,26-27,30-31,34H,5-7,9-11,13-16,18,20,22,24-25,28-29H2,1-4H3/b40-32-,41-38+
InChIKeyQMFADTXWVFFIPX-UWUVPQKOSA-N
MW563.91 g/mol
LogP12.08
Rot. Bonds11

About 3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole

3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole (PubChem CID 88530224) has the molecular formula C41H57N and a molecular weight of 563.91 g/mol. Its IUPAC name is 3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole.

Molecular Properties

Compound Name3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole
PubChem CID88530224
Molecular FormulaC41H57N
Molecular Weight563.91 g/mol
Exact Mass563.45
IUPAC Name3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole
SMILESCCCC/C(C1=CC=C(C(C)CC/C(C2=CC=C(C3=CC=NC3)CC2)=C2/CCCC(C)C2)CC1)=C(\C)C1C=CCCC1
InChIInChI=1S/C41H57N/c1-5-6-15-40(32(4)34-12-8-7-9-13-34)36-21-17-33(18-22-36)31(3)16-25-41(38-14-10-11-30(2)28-38)37-23-19-35(20-24-37)39-26-27-42-29-39/h8,12,17,19,21,23,26-27,30-31,34H,5-7,9-11,13-16,18,20,22,24-25,28-29H2,1-4H3/b40-32-,41-38+
InChIKeyQMFADTXWVFFIPX-UWUVPQKOSA-N
XLogP12.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.91
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole?
The IUPAC name of 3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole (CID 88530224) is 3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole.
What is the SMILES notation for 3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole?
The canonical SMILES for 3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole is CCCC/C(C1=CC=C(C(C)CC/C(C2=CC=C(C3=CC=NC3)CC2)=C2/CCCC(C)C2)CC1)=C(\C)C1C=CCCC1.
What is the InChIKey of 3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole?
The InChIKey is QMFADTXWVFFIPX-UWUVPQKOSA-N. The full InChI is InChI=1S/C41H57N/c1-5-6-15-40(32(4)34-12-8-7-9-13-34)36-21-17-33(18-22-36)31(3)16-25-41(38-14-10-11-30(2)28-38)37-23-19-35(20-24-37)39-26-27-42-29-39/h8,12,17,19,21,23,26-27,30-31,34H,5-7,9-11,13-16,18,20,22,24-25,28-29H2,1-4H3/b40-32-,41-38+.
What are the key properties of 3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole?
3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole has a molecular weight of 563.91 g/mol, XLogP of 12.08, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole is sourced from PubChem (CID 88530224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).